Information card for entry 4121676

Structure parameters

• Formula: C23 H23 N4 O Rh
• Calculated formula: C23 H23 N4 O Rh
• SMILES: [Rh]123(N4C(=CC(=[N]3c3c(N2C(=CC(=[N]1c1c4cccc1)C)C)cccc3)C)C)C=O
• Title of publication: Equilibrium Thermodynamics To Form a Rhodium Formyl Complex from Reactions of CO and H2: Metal σ Donor Activation of CO.
• Authors of publication: Imler, Gregory H.; Zdilla, Michael J.; Wayland, Bradford B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 16
• Pages of publication: 5856 - 5859
• a: 8.4476 ± 0.0013 Å
• b: 10.5579 ± 0.0016 Å
• c: 12.962 ± 0.002 Å
• α: 81.34 ± 0.004°
• β: 82.196 ± 0.004°
• γ: 77.787 ± 0.004°
• Cell volume: 1110.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No